REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qia_1_A DATA FIRST_RESID 89 DATA SEQUENCE IPKWRKTHLT YRIVNYTPDL PKDAVDSAVE KALKVWEEVT PLTFSRLYEG DATA SEQUENCE EADIMISFAV REHGDFYPFD GPGNVLAHAY APGPGINGDA HFDDDEQWTK DATA SEQUENCE DTTGTNLFLV AAHEIGHSLG LFHSANTEAL MYPLYHSLTD LTRFRLSQDD DATA SEQUENCE INGIQSLYGP PP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 89 I HA 0.000 nan 4.170 nan 0.000 0.288 89 I C 0.000 176.070 176.117 -0.078 0.000 1.063 89 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 89 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 90 P HA 0.376 nan 4.420 nan 0.000 0.237 90 P C -0.465 176.746 177.300 -0.148 0.000 1.701 90 P CA 0.395 63.444 63.100 -0.086 0.000 0.955 90 P CB -0.731 30.971 31.700 0.003 0.000 1.937 91 K N -1.990 118.306 120.400 -0.174 0.000 2.680 91 K HA 0.376 4.794 4.320 0.164 0.000 0.295 91 K C -1.499 175.043 176.600 -0.097 0.000 1.052 91 K CA -1.173 55.034 56.287 -0.134 0.000 0.863 91 K CB 0.476 32.877 32.500 -0.164 0.000 1.549 91 K HN -0.127 nan 8.250 nan 0.000 0.391 92 W N 1.215 122.641 121.300 0.211 0.000 2.316 92 W HA 0.296 5.041 4.660 0.141 0.000 0.321 92 W C 0.917 177.522 176.519 0.144 0.000 1.203 92 W CA -0.505 56.930 57.345 0.151 0.000 1.214 92 W CB 1.141 30.664 29.460 0.104 0.000 1.169 92 W HN 0.625 nan 8.180 nan 0.000 0.561 93 R N 1.247 121.954 120.500 0.345 0.000 2.236 93 R HA 0.008 4.446 4.340 0.164 0.000 0.208 93 R C 0.063 176.470 176.300 0.178 0.000 1.036 93 R CA 0.691 56.915 56.100 0.206 0.000 1.001 93 R CB -0.592 29.797 30.300 0.148 0.000 0.896 93 R HN 0.358 nan 8.270 nan 0.000 0.464 94 K N -0.862 119.651 120.400 0.189 0.000 2.350 94 K HA 0.398 4.816 4.320 0.164 0.000 0.241 94 K C -0.075 176.538 176.600 0.022 0.000 0.994 94 K CA -0.578 55.762 56.287 0.087 0.000 0.839 94 K CB 1.625 34.157 32.500 0.053 0.000 1.244 94 K HN -0.071 nan 8.250 nan 0.000 0.443 95 T N -2.830 111.708 114.554 -0.028 0.000 3.086 95 T HA 0.048 4.497 4.350 0.164 0.000 0.250 95 T C -0.131 174.431 174.700 -0.231 0.000 1.074 95 T CA 0.200 62.222 62.100 -0.130 0.000 0.988 95 T CB -0.481 68.348 68.868 -0.066 0.000 0.988 95 T HN 0.726 nan 8.240 nan 0.000 0.530 96 H N 0.592 119.503 119.070 -0.265 0.000 2.547 96 H HA 0.621 5.280 4.556 0.172 0.000 0.342 96 H C -1.226 173.903 175.328 -0.333 0.000 1.048 96 H CA -1.081 54.782 56.048 -0.309 0.000 1.204 96 H CB 0.626 30.278 29.762 -0.182 0.000 1.493 96 H HN -0.016 nan 8.280 nan 0.000 0.511 97 L N 4.102 124.892 121.223 -0.722 0.000 2.354 97 L HA 0.423 4.861 4.340 0.164 0.000 0.269 97 L C 0.207 176.942 176.870 -0.225 0.000 1.005 97 L CA -0.753 53.810 54.840 -0.460 0.000 0.819 97 L CB 1.794 43.523 42.059 -0.549 0.000 1.311 97 L HN 0.848 nan 8.230 nan 0.000 0.423 98 T N -0.641 113.867 114.554 -0.077 0.000 2.895 98 T HA 0.724 5.172 4.350 0.164 0.000 0.283 98 T C -0.656 174.086 174.700 0.071 0.000 1.014 98 T CA -0.542 61.566 62.100 0.013 0.000 1.037 98 T CB 1.638 70.500 68.868 -0.010 0.000 1.006 98 T HN 0.458 nan 8.240 nan 0.000 0.468 99 Y N -0.205 120.060 120.300 -0.059 0.000 2.553 99 Y HA 0.818 5.488 4.550 0.200 0.000 0.347 99 Y C -0.675 175.157 175.900 -0.114 0.000 1.019 99 Y CA -1.545 56.507 58.100 -0.079 0.000 1.032 99 Y CB 1.828 40.231 38.460 -0.095 0.000 1.284 99 Y HN 0.974 nan 8.280 nan 0.000 0.466 100 R N 3.961 124.450 120.500 -0.018 0.000 2.564 100 R HA 0.577 5.016 4.340 0.164 0.000 0.284 100 R C -1.992 174.298 176.300 -0.017 0.000 1.031 100 R CA -0.752 55.276 56.100 -0.120 0.000 0.904 100 R CB 1.524 31.764 30.300 -0.100 0.000 1.199 100 R HN 0.989 nan 8.270 nan 0.000 0.443 101 I N 5.951 126.488 120.570 -0.055 0.000 2.269 101 I HA 0.078 4.346 4.170 0.164 0.000 0.293 101 I C 1.436 177.512 176.117 -0.069 0.000 1.106 101 I CA -0.397 60.841 61.300 -0.102 0.000 1.248 101 I CB 1.521 39.368 38.000 -0.254 0.000 1.444 101 I HN 0.545 nan 8.210 nan 0.000 0.497 102 V N 5.239 125.144 119.914 -0.015 0.000 2.332 102 V HA -0.212 4.006 4.120 0.164 0.000 0.248 102 V C 0.844 176.989 176.094 0.085 0.000 1.055 102 V CA 1.619 63.943 62.300 0.040 0.000 1.038 102 V CB -1.058 30.791 31.823 0.044 0.000 0.651 102 V HN 0.986 nan 8.190 nan 0.000 0.450 103 N N -2.082 116.665 118.700 0.079 0.000 2.853 103 N HA 0.320 5.158 4.740 0.164 0.000 0.258 103 N C -1.694 173.897 175.510 0.136 0.000 1.444 103 N CA -0.824 52.335 53.050 0.181 0.000 0.837 103 N CB 1.515 40.112 38.487 0.183 0.000 1.489 103 N HN 0.070 nan 8.380 nan 0.000 0.529 104 Y N -0.952 119.398 120.300 0.083 0.000 2.446 104 Y HA 0.477 5.135 4.550 0.180 0.000 0.345 104 Y C 0.701 176.379 175.900 -0.369 0.000 0.984 104 Y CA -0.715 57.315 58.100 -0.117 0.000 1.058 104 Y CB 2.188 40.596 38.460 -0.087 0.000 1.220 104 Y HN 0.606 nan 8.280 nan 0.000 0.455 105 T N 4.588 118.664 114.554 -0.797 0.000 2.907 105 T HA 0.179 4.627 4.350 0.164 0.000 0.298 105 T C -1.543 173.010 174.700 -0.245 0.000 1.017 105 T CA -1.696 60.025 62.100 -0.632 0.000 1.118 105 T CB 0.712 69.014 68.868 -0.944 0.000 0.948 105 T HN 0.525 nan 8.240 nan 0.000 0.531 106 P HA 0.107 nan 4.420 nan 0.000 0.245 106 P C 0.357 177.633 177.300 -0.040 0.000 1.212 106 P CA 0.269 63.336 63.100 -0.056 0.000 0.774 106 P CB 0.304 31.988 31.700 -0.028 0.000 0.999 107 D N 0.194 120.573 120.400 -0.035 0.000 2.178 107 D HA -0.015 4.724 4.640 0.164 0.000 0.201 107 D C 1.049 177.354 176.300 0.008 0.000 0.980 107 D CA 1.043 55.048 54.000 0.009 0.000 0.842 107 D CB 0.006 40.855 40.800 0.082 0.000 0.948 107 D HN 0.290 nan 8.370 nan 0.000 0.472 108 L N -0.533 120.682 121.223 -0.013 0.000 2.327 108 L HA 0.426 4.864 4.340 0.164 0.000 0.258 108 L C -2.423 174.437 176.870 -0.016 0.000 1.024 108 L CA -2.240 52.599 54.840 -0.002 0.000 0.825 108 L CB 2.196 44.264 42.059 0.015 0.000 1.386 108 L HN -0.353 nan 8.230 nan 0.000 0.417 109 P HA 0.056 nan 4.420 nan 0.000 0.271 109 P C 0.182 177.469 177.300 -0.022 0.000 1.218 109 P CA -0.423 62.660 63.100 -0.027 0.000 0.780 109 P CB 0.672 32.360 31.700 -0.021 0.000 0.901 110 K N 3.591 123.942 120.400 -0.081 0.000 2.097 110 K HA -0.277 4.142 4.320 0.164 0.000 0.214 110 K C 1.075 177.686 176.600 0.018 0.000 1.052 110 K CA 2.600 58.796 56.287 -0.152 0.000 0.932 110 K CB -0.739 31.540 32.500 -0.369 0.000 0.716 110 K HN 0.625 nan 8.250 nan 0.000 0.455 111 D N -0.324 120.075 120.400 -0.001 0.000 2.178 111 D HA -0.161 4.577 4.640 0.164 0.000 0.201 111 D C 1.757 178.086 176.300 0.049 0.000 0.980 111 D CA 1.261 55.281 54.000 0.034 0.000 0.842 111 D CB -0.191 40.613 40.800 0.007 0.000 0.948 111 D HN 0.317 nan 8.370 nan 0.000 0.472 112 A N 1.192 124.034 122.820 0.036 0.000 1.969 112 A HA -0.017 4.401 4.320 0.164 0.000 0.218 112 A C 2.633 180.241 177.584 0.040 0.000 1.169 112 A CA 0.917 52.970 52.037 0.027 0.000 0.635 112 A CB -0.673 18.338 19.000 0.019 0.000 0.810 112 A HN 0.187 nan 8.150 nan 0.000 0.445 113 V N 0.665 120.626 119.914 0.079 0.000 2.295 113 V HA -0.244 3.974 4.120 0.164 0.000 0.246 113 V C 2.201 178.338 176.094 0.071 0.000 1.049 113 V CA 2.294 64.639 62.300 0.075 0.000 1.024 113 V CB -0.810 31.116 31.823 0.171 0.000 0.648 113 V HN 0.483 nan 8.190 nan 0.000 0.447 114 D N -0.193 120.301 120.400 0.156 0.000 2.104 114 D HA -0.165 4.573 4.640 0.164 0.000 0.194 114 D C 2.423 178.756 176.300 0.055 0.000 0.994 114 D CA 1.866 55.946 54.000 0.133 0.000 0.830 114 D CB -0.427 40.481 40.800 0.180 0.000 0.959 114 D HN 0.381 nan 8.370 nan 0.000 0.452 115 S N -0.215 115.505 115.700 0.034 0.000 2.383 115 S HA -0.165 4.403 4.470 0.164 0.000 0.229 115 S C 1.972 176.542 174.600 -0.050 0.000 1.030 115 S CA 1.502 59.693 58.200 -0.015 0.000 1.002 115 S CB -0.174 63.011 63.200 -0.025 0.000 0.829 115 S HN 0.283 nan 8.310 nan 0.000 0.467 116 A N 0.710 123.515 122.820 -0.026 0.000 1.858 116 A HA -0.016 4.402 4.320 0.164 0.000 0.216 116 A C 2.329 179.923 177.584 0.018 0.000 1.190 116 A CA 1.827 53.869 52.037 0.007 0.000 0.617 116 A CB -1.079 17.930 19.000 0.015 0.000 0.827 116 A HN 0.438 nan 8.150 nan 0.000 0.443 117 V N 0.344 120.221 119.914 -0.061 0.000 2.343 117 V HA -0.281 3.937 4.120 0.164 0.000 0.247 117 V C 2.565 178.549 176.094 -0.183 0.000 1.051 117 V CA 2.338 64.557 62.300 -0.134 0.000 1.036 117 V CB -0.822 30.900 31.823 -0.168 0.000 0.654 117 V HN 0.809 nan 8.190 nan 0.000 0.451 118 E N 0.314 120.435 120.200 -0.133 0.000 2.058 118 E HA -0.311 4.137 4.350 0.164 0.000 0.194 118 E C 2.208 178.735 176.600 -0.121 0.000 0.997 118 E CA 1.568 57.885 56.400 -0.140 0.000 0.801 118 E CB -0.030 29.649 29.700 -0.034 0.000 0.746 118 E HN 0.383 nan 8.360 nan 0.000 0.450 119 K N 0.630 120.974 120.400 -0.093 0.000 2.057 119 K HA -0.065 4.353 4.320 0.164 0.000 0.207 119 K C 1.884 178.533 176.600 0.081 0.000 1.049 119 K CA 1.341 57.565 56.287 -0.106 0.000 0.931 119 K CB -0.700 31.560 32.500 -0.400 0.000 0.714 119 K HN 0.286 nan 8.250 nan 0.000 0.440 120 A N 0.580 123.504 122.820 0.173 0.000 1.883 120 A HA -0.151 4.267 4.320 0.164 0.000 0.217 120 A C 2.207 179.787 177.584 -0.007 0.000 1.186 120 A CA 1.511 53.630 52.037 0.135 0.000 0.624 120 A CB -0.720 18.305 19.000 0.041 0.000 0.822 120 A HN 0.219 nan 8.150 nan 0.000 0.444 121 L N -0.953 120.154 121.223 -0.192 0.000 2.056 121 L HA -0.183 4.255 4.340 0.164 0.000 0.207 121 L C 2.583 179.358 176.870 -0.158 0.000 1.078 121 L CA 1.829 56.417 54.840 -0.420 0.000 0.749 121 L CB -0.375 41.127 42.059 -0.928 0.000 0.901 121 L HN 0.420 nan 8.230 nan 0.000 0.433 122 K N 0.385 120.736 120.400 -0.081 0.000 2.103 122 K HA -0.184 4.234 4.320 0.164 0.000 0.207 122 K C 1.926 178.554 176.600 0.046 0.000 1.048 122 K CA 1.799 58.098 56.287 0.019 0.000 0.930 122 K CB -0.259 32.239 32.500 -0.003 0.000 0.716 122 K HN 0.304 nan 8.250 nan 0.000 0.444 123 V N -2.039 117.867 119.914 -0.012 0.000 2.407 123 V HA -0.161 4.057 4.120 0.164 0.000 0.248 123 V C 1.736 177.750 176.094 -0.134 0.000 1.055 123 V CA 1.598 63.839 62.300 -0.100 0.000 1.049 123 V CB -1.091 30.634 31.823 -0.163 0.000 0.662 123 V HN 0.408 nan 8.190 nan 0.000 0.455 124 W N 0.804 122.170 121.300 0.111 0.000 2.453 124 W HA 0.123 4.824 4.660 0.067 0.000 0.289 124 W C 2.638 179.244 176.519 0.146 0.000 1.215 124 W CA 0.832 58.252 57.345 0.125 0.000 1.297 124 W CB -0.119 29.416 29.460 0.126 0.000 1.113 124 W HN 0.275 nan 8.180 nan 0.000 0.551 125 E N 1.348 121.790 120.200 0.404 0.000 2.118 125 E HA -0.258 4.190 4.350 0.164 0.000 0.195 125 E C 1.641 178.346 176.600 0.175 0.000 0.992 125 E CA 1.622 58.206 56.400 0.307 0.000 0.804 125 E CB -0.105 29.801 29.700 0.343 0.000 0.741 125 E HN 0.359 nan 8.360 nan 0.000 0.458 126 E N -0.202 120.082 120.200 0.140 0.000 2.204 126 E HA -0.148 4.300 4.350 0.164 0.000 0.195 126 E C 1.785 178.441 176.600 0.093 0.000 0.990 126 E CA 1.393 57.848 56.400 0.092 0.000 0.821 126 E CB 0.230 29.965 29.700 0.058 0.000 0.750 126 E HN 0.351 nan 8.360 nan 0.000 0.477 127 V N -1.733 118.258 119.914 0.128 0.000 3.376 127 V HA 0.207 4.426 4.120 0.164 0.000 0.313 127 V C 0.372 176.556 176.094 0.151 0.000 1.393 127 V CA 0.179 62.557 62.300 0.131 0.000 1.125 127 V CB -0.252 31.657 31.823 0.144 0.000 1.037 127 V HN 0.113 nan 8.190 nan 0.000 0.440 128 T N -3.414 111.224 114.554 0.140 0.000 2.696 128 T HA 0.573 5.021 4.350 0.164 0.000 0.291 128 T C -2.720 172.018 174.700 0.064 0.000 1.095 128 T CA -0.807 61.365 62.100 0.121 0.000 1.026 128 T CB 1.696 70.644 68.868 0.134 0.000 1.390 128 T HN -0.004 nan 8.240 nan 0.000 0.513 129 P HA 0.317 nan 4.420 nan 0.000 0.262 129 P C 0.160 177.417 177.300 -0.071 0.000 1.304 129 P CA -0.235 62.868 63.100 0.004 0.000 0.859 129 P CB 0.024 31.740 31.700 0.027 0.000 1.310 130 L N 0.878 122.010 121.223 -0.151 0.000 2.439 130 L HA 0.247 4.685 4.340 0.164 0.000 0.269 130 L C 1.042 177.675 176.870 -0.395 0.000 1.179 130 L CA 0.424 55.046 54.840 -0.363 0.000 0.828 130 L CB 0.200 41.942 42.059 -0.527 0.000 1.106 130 L HN 0.026 nan 8.230 nan 0.000 0.467 131 T N -1.357 112.833 114.554 -0.605 0.000 2.896 131 T HA 0.745 5.193 4.350 0.164 0.000 0.297 131 T C -0.773 173.316 174.700 -1.018 0.000 1.108 131 T CA -0.746 61.070 62.100 -0.473 0.000 1.004 131 T CB 1.686 70.525 68.868 -0.050 0.000 1.159 131 T HN 0.201 nan 8.240 nan 0.000 0.499 132 F N 0.466 120.233 119.950 -0.304 0.000 2.603 132 F HA 0.795 5.446 4.527 0.206 0.000 0.317 132 F C 0.240 176.006 175.800 -0.057 0.000 1.066 132 F CA -0.701 57.108 58.000 -0.318 0.000 0.941 132 F CB 2.670 41.622 39.000 -0.081 0.000 1.291 132 F HN 0.974 nan 8.300 nan 0.000 0.472 133 S N 0.683 116.521 115.700 0.230 0.000 2.537 133 S HA 0.630 5.198 4.470 0.164 0.000 0.270 133 S C -1.339 173.152 174.600 -0.182 0.000 1.142 133 S CA -1.120 57.181 58.200 0.167 0.000 0.870 133 S CB 2.258 65.618 63.200 0.267 0.000 1.112 133 S HN 0.807 nan 8.310 nan 0.000 0.466 134 R N 1.325 121.560 120.500 -0.442 0.000 2.457 134 R HA 0.737 5.175 4.340 0.164 0.000 0.284 134 R C -1.141 174.827 176.300 -0.553 0.000 1.024 134 R CA -0.678 54.877 56.100 -0.908 0.000 1.025 134 R CB 0.595 30.324 30.300 -0.952 0.000 1.063 134 R HN 0.782 nan 8.270 nan 0.000 0.493 135 L N 3.149 124.013 121.223 -0.599 0.000 2.323 135 L HA 0.391 4.829 4.340 0.164 0.000 0.265 135 L C -0.643 175.933 176.870 -0.490 0.000 1.012 135 L CA -0.703 53.936 54.840 -0.335 0.000 0.820 135 L CB 1.980 43.943 42.059 -0.160 0.000 1.334 135 L HN 0.798 nan 8.230 nan 0.000 0.427 136 Y N -0.961 119.312 120.300 -0.045 0.000 2.471 136 Y HA 0.342 4.995 4.550 0.172 0.000 0.249 136 Y C 0.056 175.960 175.900 0.006 0.000 1.116 136 Y CA -0.351 57.742 58.100 -0.012 0.000 1.240 136 Y CB 1.015 39.475 38.460 -0.001 0.000 1.251 136 Y HN 0.449 nan 8.280 nan 0.000 0.527 137 E N -0.838 119.432 120.200 0.117 0.000 2.392 137 E HA 0.522 4.971 4.350 0.164 0.000 0.279 137 E C -0.322 176.303 176.600 0.042 0.000 0.964 137 E CA -0.453 55.994 56.400 0.078 0.000 0.777 137 E CB 2.631 32.378 29.700 0.078 0.000 1.249 137 E HN 0.147 nan 8.360 nan 0.000 0.449 138 G N 1.456 110.277 108.800 0.034 0.000 2.757 138 G HA2 -0.219 3.839 3.960 0.164 0.000 0.638 138 G HA3 -0.219 3.839 3.960 0.164 0.000 0.638 138 G C -0.780 174.129 174.900 0.015 0.000 1.344 138 G CA -0.430 44.684 45.100 0.022 0.000 0.855 138 G HN 0.548 nan 8.290 nan 0.000 0.537 139 E N 0.054 120.263 120.200 0.014 0.000 2.167 139 E HA 0.634 5.082 4.350 0.164 0.000 0.284 139 E C 0.632 177.238 176.600 0.011 0.000 1.016 139 E CA 0.448 56.857 56.400 0.015 0.000 0.817 139 E CB 0.794 30.505 29.700 0.018 0.000 1.080 139 E HN 1.154 nan 8.360 nan 0.000 0.397 140 A N 3.768 126.592 122.820 0.008 0.000 2.282 140 A HA 0.305 4.723 4.320 0.164 0.000 0.324 140 A C 0.469 178.064 177.584 0.018 0.000 1.119 140 A CA -0.555 51.481 52.037 -0.003 0.000 0.880 140 A CB 0.690 19.673 19.000 -0.027 0.000 1.294 140 A HN 0.767 nan 8.150 nan 0.000 0.493 141 D N -0.165 120.228 120.400 -0.012 0.000 2.097 141 D HA -0.069 4.669 4.640 0.164 0.000 0.195 141 D C 0.261 176.591 176.300 0.050 0.000 0.989 141 D CA 1.780 55.760 54.000 -0.033 0.000 0.827 141 D CB -0.074 40.544 40.800 -0.304 0.000 0.966 141 D HN 0.476 nan 8.370 nan 0.000 0.456 142 I N 1.797 122.391 120.570 0.040 0.000 2.371 142 I HA 0.119 4.387 4.170 0.164 0.000 0.282 142 I C -0.204 175.971 176.117 0.097 0.000 1.031 142 I CA -0.384 60.972 61.300 0.093 0.000 1.180 142 I CB 1.175 39.220 38.000 0.075 0.000 1.336 142 I HN -0.279 nan 8.210 nan 0.000 0.467 143 M N 7.224 126.882 119.600 0.096 0.000 2.084 143 M HA 0.449 5.027 4.480 0.164 0.000 0.351 143 M C -0.357 176.016 176.300 0.121 0.000 1.240 143 M CA -0.155 55.201 55.300 0.093 0.000 1.083 143 M CB 0.831 33.486 32.600 0.091 0.000 1.593 143 M HN 0.406 nan 8.290 nan 0.000 0.463 144 I N 3.075 123.697 120.570 0.086 0.000 2.359 144 I HA 0.428 4.696 4.170 0.164 0.000 0.294 144 I C 0.249 176.370 176.117 0.006 0.000 0.987 144 I CA -0.214 61.128 61.300 0.072 0.000 1.225 144 I CB 1.556 39.564 38.000 0.014 0.000 1.366 144 I HN 0.743 nan 8.210 nan 0.000 0.466 145 S N 4.822 120.523 115.700 0.001 0.000 2.607 145 S HA 0.702 5.270 4.470 0.164 0.000 0.273 145 S C -1.089 173.384 174.600 -0.211 0.000 1.148 145 S CA -0.855 57.306 58.200 -0.064 0.000 0.833 145 S CB 1.697 64.885 63.200 -0.020 0.000 1.130 145 S HN 0.274 nan 8.310 nan 0.000 0.470 146 F N 0.642 120.612 119.950 0.034 0.000 2.482 146 F HA 0.878 5.524 4.527 0.197 0.000 0.331 146 F C 0.582 176.395 175.800 0.022 0.000 1.115 146 F CA -0.124 57.900 58.000 0.040 0.000 0.955 146 F CB 2.084 41.075 39.000 -0.015 0.000 1.136 146 F HN 1.099 nan 8.300 nan 0.000 0.452 147 A N 1.743 124.665 122.820 0.170 0.000 2.588 147 A HA 0.926 5.344 4.320 0.164 0.000 0.290 147 A C -1.918 175.780 177.584 0.190 0.000 1.136 147 A CA -0.779 51.321 52.037 0.105 0.000 0.681 147 A CB 1.646 20.560 19.000 -0.142 0.000 1.282 147 A HN 0.471 nan 8.150 nan 0.000 0.421 148 V N 1.786 121.843 119.914 0.240 0.000 2.709 148 V HA 0.613 4.831 4.120 0.164 0.000 0.308 148 V C 0.379 176.693 176.094 0.366 0.000 1.062 148 V CA -0.801 61.669 62.300 0.284 0.000 0.901 148 V CB 1.613 33.543 31.823 0.178 0.000 1.003 148 V HN 1.098 nan 8.190 nan 0.000 0.425 149 R N 1.729 122.474 120.500 0.409 0.000 3.750 149 R HA -0.240 4.198 4.340 0.164 0.000 0.495 149 R C 0.536 177.049 176.300 0.356 0.000 0.241 149 R CA 1.452 57.755 56.100 0.339 0.000 1.551 149 R CB -1.002 29.422 30.300 0.206 0.000 0.956 149 R HN 1.045 nan 8.270 nan 0.000 0.584 150 E N 4.247 124.562 120.200 0.191 0.000 2.299 150 E HA 0.041 4.489 4.350 0.164 0.000 0.272 150 E C 0.299 176.962 176.600 0.105 0.000 1.043 150 E CA 0.281 56.721 56.400 0.066 0.000 0.895 150 E CB 0.172 29.893 29.700 0.035 0.000 1.011 150 E HN 0.541 nan 8.360 nan 0.000 0.432 151 H N 3.462 122.558 119.070 0.043 0.000 2.651 151 H HA 0.344 5.000 4.556 0.166 0.000 0.241 151 H C 0.663 175.986 175.328 -0.008 0.000 1.225 151 H CA -0.354 55.710 56.048 0.027 0.000 0.942 151 H CB -0.035 29.750 29.762 0.039 0.000 1.996 151 H HN 0.746 nan 8.280 nan 0.000 0.600 152 G N 1.652 110.385 108.800 -0.113 0.000 2.136 152 G HA2 -0.273 3.785 3.960 0.164 0.000 0.242 152 G HA3 -0.273 3.785 3.960 0.164 0.000 0.242 152 G C -0.364 174.464 174.900 -0.121 0.000 0.989 152 G CA 0.461 45.513 45.100 -0.080 0.000 0.682 152 G HN 0.827 nan 8.290 nan 0.000 0.522 153 D N -1.905 118.362 120.400 -0.220 0.000 2.798 153 D HA 0.607 5.345 4.640 0.164 0.000 0.308 153 D C 0.647 176.904 176.300 -0.072 0.000 1.187 153 D CA -1.275 52.614 54.000 -0.185 0.000 1.033 153 D CB -0.225 40.465 40.800 -0.184 0.000 1.445 153 D HN -0.145 nan 8.370 nan 0.000 0.550 154 F N -0.970 118.675 119.950 -0.508 0.000 2.661 154 F HA 0.122 4.749 4.527 0.167 0.000 0.298 154 F C 0.102 175.597 175.800 -0.508 0.000 1.137 154 F CA 0.081 57.727 58.000 -0.590 0.000 1.454 154 F CB -0.649 37.884 39.000 -0.779 0.000 1.103 154 F HN 0.192 nan 8.300 nan 0.000 0.577 155 Y N 0.077 120.388 120.300 0.019 0.000 2.787 155 Y HA 0.457 5.101 4.550 0.158 0.000 0.352 155 Y C -2.494 173.358 175.900 -0.081 0.000 1.027 155 Y CA -4.556 53.511 58.100 -0.055 0.000 1.219 155 Y CB -0.548 37.795 38.460 -0.194 0.000 1.110 155 Y HN -0.150 nan 8.280 nan 0.000 0.614 156 P HA -0.015 nan 4.420 nan 0.000 0.267 156 P C -0.214 177.197 177.300 0.185 0.000 1.200 156 P CA 0.210 63.333 63.100 0.039 0.000 0.772 156 P CB 0.616 32.357 31.700 0.069 0.000 0.855 157 F N 1.645 121.811 119.950 0.361 0.000 2.403 157 F HA 0.126 4.742 4.527 0.149 0.000 0.320 157 F C 1.543 177.444 175.800 0.168 0.000 1.176 157 F CA -0.022 58.132 58.000 0.257 0.000 1.206 157 F CB 0.177 39.301 39.000 0.206 0.000 1.235 157 F HN 0.347 nan 8.300 nan 0.000 0.565 158 D N -0.514 120.109 120.400 0.372 0.000 2.525 158 D HA 0.379 5.118 4.640 0.164 0.000 0.229 158 D C 0.749 177.128 176.300 0.132 0.000 1.202 158 D CA 0.168 54.291 54.000 0.205 0.000 0.828 158 D CB -0.160 40.738 40.800 0.164 0.000 1.008 158 D HN 0.756 nan 8.370 nan 0.000 0.493 159 G N 0.779 109.657 108.800 0.129 0.000 2.741 159 G HA2 -0.199 3.859 3.960 0.164 0.000 0.222 159 G HA3 -0.199 3.859 3.960 0.164 0.000 0.222 159 G C -2.652 172.254 174.900 0.010 0.000 1.364 159 G CA -0.923 44.216 45.100 0.065 0.000 0.866 159 G HN 0.256 nan 8.290 nan 0.000 0.555 160 P HA 0.440 nan 4.420 nan 0.000 0.265 160 P C 0.819 178.079 177.300 -0.067 0.000 1.193 160 P CA 2.107 65.169 63.100 -0.064 0.000 0.765 160 P CB 0.631 32.297 31.700 -0.056 0.000 0.823 161 G N 2.374 111.105 108.800 -0.116 0.000 2.796 161 G HA2 -0.194 3.864 3.960 0.164 0.000 0.571 161 G HA3 -0.194 3.864 3.960 0.164 0.000 0.571 161 G C -0.048 174.807 174.900 -0.075 0.000 1.370 161 G CA -0.189 44.848 45.100 -0.106 0.000 0.856 161 G HN 0.623 nan 8.290 nan 0.000 0.538 162 N N -2.462 116.202 118.700 -0.060 0.000 1.347 162 N HA -0.254 4.585 4.740 0.164 0.000 0.148 162 N C 0.911 176.407 175.510 -0.023 0.000 0.780 162 N CA 1.521 54.559 53.050 -0.020 0.000 1.015 162 N CB -1.309 37.188 38.487 0.018 0.000 1.262 162 N HN 1.598 nan 8.380 nan 0.000 0.496 163 V N 2.930 122.868 119.914 0.040 0.000 2.509 163 V HA -0.043 4.175 4.120 0.164 0.000 0.297 163 V C 1.724 177.820 176.094 0.002 0.000 1.014 163 V CA 0.629 62.980 62.300 0.084 0.000 1.127 163 V CB -0.022 31.937 31.823 0.227 0.000 0.925 163 V HN 0.326 nan 8.190 nan 0.000 0.480 164 L N 4.183 125.394 121.223 -0.021 0.000 2.357 164 L HA 0.546 4.985 4.340 0.164 0.000 0.211 164 L C 0.849 177.734 176.870 0.024 0.000 1.075 164 L CA 0.897 55.715 54.840 -0.037 0.000 0.830 164 L CB -0.044 41.983 42.059 -0.054 0.000 0.996 164 L HN 0.769 nan 8.230 nan 0.000 0.467 165 A N -0.718 122.119 122.820 0.029 0.000 2.544 165 A HA 0.601 5.019 4.320 0.164 0.000 0.291 165 A C -1.545 176.058 177.584 0.031 0.000 1.055 165 A CA -0.590 51.384 52.037 -0.105 0.000 0.651 165 A CB 0.965 19.740 19.000 -0.375 0.000 1.296 165 A HN 0.332 nan 8.150 nan 0.000 0.431 166 H N -1.044 118.050 119.070 0.040 0.000 3.037 166 H HA 0.866 5.517 4.556 0.158 0.000 0.355 166 H C -0.701 174.514 175.328 -0.188 0.000 1.263 166 H CA -0.550 55.473 56.048 -0.042 0.000 1.129 166 H CB 1.627 31.362 29.762 -0.044 0.000 1.861 166 H HN 1.587 nan 8.280 nan 0.000 0.546 167 A N 1.480 124.282 122.820 -0.031 0.000 2.527 167 A HA 0.628 5.046 4.320 0.164 0.000 0.293 167 A C -2.059 175.344 177.584 -0.301 0.000 1.117 167 A CA -0.780 51.201 52.037 -0.094 0.000 0.723 167 A CB 1.681 20.677 19.000 -0.007 0.000 1.313 167 A HN 0.530 nan 8.150 nan 0.000 0.411 168 Y N 0.187 120.407 120.300 -0.134 0.000 2.446 168 Y HA 0.603 5.244 4.550 0.152 0.000 0.338 168 Y C 0.944 176.750 175.900 -0.157 0.000 1.055 168 Y CA 0.031 58.040 58.100 -0.152 0.000 1.101 168 Y CB 1.734 40.110 38.460 -0.140 0.000 1.221 168 Y HN 0.937 nan 8.280 nan 0.000 0.460 169 A N 3.589 126.359 122.820 -0.084 0.000 2.429 169 A HA 0.356 4.774 4.320 0.164 0.000 0.242 169 A C -2.504 174.927 177.584 -0.254 0.000 1.088 169 A CA -1.296 50.624 52.037 -0.195 0.000 0.784 169 A CB -0.543 18.312 19.000 -0.242 0.000 1.038 169 A HN 0.515 nan 8.150 nan 0.000 0.501 170 P HA 0.379 nan 4.420 nan 0.000 0.265 170 P C 0.409 177.187 177.300 -0.869 0.000 1.187 170 P CA 1.576 63.978 63.100 -1.164 0.000 0.766 170 P CB 0.565 31.450 31.700 -1.359 0.000 0.820 171 G N 2.203 110.385 108.800 -1.030 0.000 2.361 171 G HA2 0.225 4.283 3.960 0.164 0.000 0.305 171 G HA3 0.225 4.283 3.960 0.164 0.000 0.305 171 G C -3.355 171.450 174.900 -0.159 0.000 1.367 171 G CA -0.843 43.998 45.100 -0.431 0.000 0.951 171 G HN 0.340 nan 8.290 nan 0.000 0.615 172 P HA 0.574 nan 4.420 nan 0.000 0.279 172 P C 1.162 178.458 177.300 -0.008 0.000 1.276 172 P CA 1.294 64.419 63.100 0.041 0.000 0.801 172 P CB 1.220 32.937 31.700 0.028 0.000 1.127 173 G N 0.717 109.519 108.800 0.004 0.000 2.561 173 G HA2 -0.369 3.689 3.960 0.164 0.000 0.289 173 G HA3 -0.369 3.689 3.960 0.164 0.000 0.289 173 G C 0.943 175.796 174.900 -0.079 0.000 1.169 173 G CA 0.361 45.434 45.100 -0.045 0.000 0.980 173 G HN 0.551 nan 8.290 nan 0.000 0.550 174 I N 2.290 122.746 120.570 -0.190 0.000 2.614 174 I HA 0.004 4.272 4.170 0.164 0.000 0.258 174 I C 1.028 176.938 176.117 -0.345 0.000 1.189 174 I CA 0.407 61.501 61.300 -0.344 0.000 1.462 174 I CB -0.344 37.294 38.000 -0.604 0.000 1.092 174 I HN 0.398 nan 8.210 nan 0.000 0.442 175 N N 1.516 120.100 118.700 -0.195 0.000 2.412 175 N HA 0.026 4.864 4.740 0.164 0.000 0.254 175 N C 0.956 176.504 175.510 0.064 0.000 1.232 175 N CA 1.371 54.378 53.050 -0.072 0.000 0.880 175 N CB 0.876 39.283 38.487 -0.133 0.000 1.076 175 N HN 0.499 nan 8.380 nan 0.000 0.458 176 G N 1.581 110.467 108.800 0.143 0.000 2.225 176 G HA2 -0.236 3.822 3.960 0.164 0.000 0.254 176 G HA3 -0.236 3.822 3.960 0.164 0.000 0.254 176 G C -0.212 174.818 174.900 0.218 0.000 0.988 176 G CA -0.036 45.263 45.100 0.331 0.000 0.625 176 G HN 0.578 nan 8.290 nan 0.000 0.527 177 D N 0.979 121.453 120.400 0.123 0.000 2.339 177 D HA 0.642 5.380 4.640 0.164 0.000 0.245 177 D C 0.486 176.779 176.300 -0.012 0.000 1.115 177 D CA 1.015 55.048 54.000 0.054 0.000 0.917 177 D CB 1.414 42.214 40.800 -0.000 0.000 1.192 177 D HN 0.863 nan 8.370 nan 0.000 0.428 178 A N 1.934 124.725 122.820 -0.048 0.000 2.343 178 A HA 0.557 4.975 4.320 0.164 0.000 0.308 178 A C -1.107 176.407 177.584 -0.117 0.000 1.092 178 A CA -0.631 51.313 52.037 -0.155 0.000 0.751 178 A CB 0.681 19.634 19.000 -0.080 0.000 1.203 178 A HN 0.689 nan 8.150 nan 0.000 0.452 179 H N 0.564 119.480 119.070 -0.258 0.000 2.572 179 H HA 0.612 5.270 4.556 0.169 0.000 0.359 179 H C -1.601 173.377 175.328 -0.584 0.000 1.134 179 H CA -0.557 55.347 56.048 -0.240 0.000 1.187 179 H CB 2.000 31.769 29.762 0.013 0.000 1.597 179 H HN 0.569 nan 8.280 nan 0.000 0.524 180 F N 0.802 120.646 119.950 -0.176 0.000 2.482 180 F HA 0.122 4.624 4.527 -0.042 0.000 0.331 180 F C 0.235 175.868 175.800 -0.278 0.000 1.115 180 F CA -0.986 56.817 58.000 -0.329 0.000 0.955 180 F CB 1.390 39.917 39.000 -0.787 0.000 1.136 180 F HN 0.502 nan 8.300 nan 0.000 0.452 181 D N 2.047 122.200 120.400 -0.413 0.000 2.358 181 D HA -0.000 4.738 4.640 0.164 0.000 0.258 181 D C 0.430 176.841 176.300 0.184 0.000 1.223 181 D CA 0.377 54.000 54.000 -0.627 0.000 0.886 181 D CB 0.855 41.087 40.800 -0.946 0.000 1.120 181 D HN 0.520 nan 8.370 nan 0.000 0.482 182 D N 2.035 122.553 120.400 0.198 0.000 2.349 182 D HA -0.046 4.692 4.640 0.164 0.000 0.224 182 D C 0.470 176.855 176.300 0.140 0.000 1.029 182 D CA 0.183 54.370 54.000 0.310 0.000 0.879 182 D CB 0.314 41.258 40.800 0.240 0.000 0.906 182 D HN 0.329 nan 8.370 nan 0.000 0.528 183 D N 0.216 120.641 120.400 0.041 0.000 2.349 183 D HA -0.010 4.728 4.640 0.164 0.000 0.224 183 D C 0.196 176.433 176.300 -0.105 0.000 1.029 183 D CA 0.455 54.446 54.000 -0.015 0.000 0.879 183 D CB 0.312 41.109 40.800 -0.005 0.000 0.906 183 D HN 0.246 nan 8.370 nan 0.000 0.528 184 E N 0.189 120.277 120.200 -0.186 0.000 2.250 184 E HA 0.253 4.701 4.350 0.164 0.000 0.269 184 E C -0.185 176.112 176.600 -0.506 0.000 1.018 184 E CA -0.652 55.465 56.400 -0.472 0.000 0.873 184 E CB 1.073 30.208 29.700 -0.940 0.000 1.134 184 E HN -0.122 nan 8.360 nan 0.000 0.403 185 Q N 1.366 120.869 119.800 -0.495 0.000 2.430 185 Q HA 0.208 4.647 4.340 0.164 0.000 0.245 185 Q C -1.622 174.150 176.000 -0.380 0.000 1.021 185 Q CA -0.292 55.329 55.803 -0.303 0.000 0.867 185 Q CB 0.216 28.851 28.738 -0.172 0.000 1.210 185 Q HN 0.350 nan 8.270 nan 0.000 0.487 186 W N 3.049 124.331 121.300 -0.031 0.000 2.266 186 W HA 0.375 5.155 4.660 0.201 0.000 0.317 186 W C 0.728 177.237 176.519 -0.018 0.000 1.310 186 W CA -0.198 57.137 57.345 -0.018 0.000 1.207 186 W CB 0.939 30.387 29.460 -0.020 0.000 1.199 186 W HN 0.610 nan 8.180 nan 0.000 0.544 187 T N -0.951 113.725 114.554 0.203 0.000 2.858 187 T HA 0.510 4.958 4.350 0.164 0.000 0.285 187 T C 0.114 174.896 174.700 0.137 0.000 1.052 187 T CA -1.107 61.067 62.100 0.123 0.000 1.009 187 T CB 1.936 70.844 68.868 0.066 0.000 1.241 187 T HN 0.556 nan 8.240 nan 0.000 0.542 188 K N -0.259 120.194 120.400 0.088 0.000 2.506 188 K HA 0.370 4.788 4.320 0.164 0.000 0.204 188 K C -0.879 175.756 176.600 0.059 0.000 1.045 188 K CA -0.553 55.780 56.287 0.076 0.000 1.074 188 K CB -0.012 32.516 32.500 0.046 0.000 0.842 188 K HN 0.711 nan 8.250 nan 0.000 0.514 189 D N -0.529 119.909 120.400 0.063 0.000 2.846 189 D HA 0.053 4.791 4.640 0.164 0.000 0.273 189 D C 0.652 176.989 176.300 0.061 0.000 1.145 189 D CA -0.530 53.500 54.000 0.050 0.000 1.091 189 D CB 0.592 41.412 40.800 0.034 0.000 1.364 189 D HN -0.055 nan 8.370 nan 0.000 0.613 190 T N -3.849 110.735 114.554 0.049 0.000 3.129 190 T HA 0.052 4.500 4.350 0.164 0.000 0.251 190 T C 1.464 176.192 174.700 0.047 0.000 1.117 190 T CA 0.899 63.030 62.100 0.051 0.000 1.034 190 T CB -0.948 67.946 68.868 0.043 0.000 0.968 190 T HN 0.524 nan 8.240 nan 0.000 0.526 191 T N -0.363 114.216 114.554 0.041 0.000 2.698 191 T HA 0.328 4.776 4.350 0.164 0.000 0.260 191 T C 1.148 175.869 174.700 0.035 0.000 1.044 191 T CA 0.640 62.759 62.100 0.032 0.000 1.149 191 T CB -0.631 68.248 68.868 0.018 0.000 0.864 191 T HN 0.610 nan 8.240 nan 0.000 0.419 192 G N 0.169 108.988 108.800 0.031 0.000 2.739 192 G HA2 0.468 4.526 3.960 0.164 0.000 0.292 192 G HA3 0.468 4.526 3.960 0.164 0.000 0.292 192 G C -0.661 174.232 174.900 -0.012 0.000 1.444 192 G CA -0.370 44.737 45.100 0.012 0.000 1.144 192 G HN 0.452 nan 8.290 nan 0.000 0.550 193 T N 0.920 115.477 114.554 0.004 0.000 2.648 193 T HA -0.251 4.197 4.350 0.164 0.000 0.488 193 T C 0.352 175.124 174.700 0.119 0.000 0.793 193 T CA 0.854 62.907 62.100 -0.079 0.000 2.554 193 T CB -0.933 67.602 68.868 -0.554 0.000 1.654 193 T HN 0.778 nan 8.240 nan 0.000 0.499 194 N N 2.707 121.554 118.700 0.245 0.000 2.420 194 N HA 0.135 4.974 4.740 0.164 0.000 0.262 194 N C 1.301 177.020 175.510 0.350 0.000 1.144 194 N CA -0.423 52.780 53.050 0.256 0.000 0.952 194 N CB 0.624 39.217 38.487 0.177 0.000 1.081 194 N HN 0.559 nan 8.380 nan 0.000 0.480 195 L N 4.387 125.837 121.223 0.378 0.000 2.012 195 L HA -0.213 4.225 4.340 0.164 0.000 0.210 195 L C 1.956 178.873 176.870 0.078 0.000 1.073 195 L CA 1.583 56.550 54.840 0.210 0.000 0.748 195 L CB -0.413 41.676 42.059 0.051 0.000 0.891 195 L HN 0.586 nan 8.230 nan 0.000 0.431 196 F N 0.407 120.339 119.950 -0.031 0.000 2.065 196 F HA -0.299 4.339 4.527 0.185 0.000 0.298 196 F C 2.102 177.837 175.800 -0.109 0.000 1.112 196 F CA 1.664 59.600 58.000 -0.105 0.000 1.212 196 F CB -0.579 38.336 39.000 -0.143 0.000 0.975 196 F HN -0.027 nan 8.300 nan 0.000 0.476 197 L N 0.096 121.039 121.223 -0.466 0.000 1.989 197 L HA -0.213 4.225 4.340 0.164 0.000 0.211 197 L C 2.581 179.329 176.870 -0.204 0.000 1.071 197 L CA 1.626 56.157 54.840 -0.514 0.000 0.749 197 L CB -1.419 40.512 42.059 -0.213 0.000 0.890 197 L HN 0.092 nan 8.230 nan 0.000 0.431 198 V N -0.502 119.453 119.914 0.067 0.000 2.295 198 V HA -0.296 3.922 4.120 0.164 0.000 0.246 198 V C 2.686 178.920 176.094 0.234 0.000 1.049 198 V CA 1.622 64.061 62.300 0.231 0.000 1.024 198 V CB -1.240 30.854 31.823 0.451 0.000 0.648 198 V HN 0.514 nan 8.190 nan 0.000 0.447 199 A N 0.095 123.020 122.820 0.176 0.000 1.908 199 A HA -0.156 4.262 4.320 0.164 0.000 0.218 199 A C 2.439 180.077 177.584 0.090 0.000 1.181 199 A CA 2.210 54.365 52.037 0.197 0.000 0.627 199 A CB -0.862 18.139 19.000 0.003 0.000 0.818 199 A HN 0.594 nan 8.150 nan 0.000 0.445 200 A N -1.096 121.663 122.820 -0.102 0.000 1.940 200 A HA -0.206 4.212 4.320 0.164 0.000 0.219 200 A C 2.019 179.736 177.584 0.221 0.000 1.176 200 A CA 2.200 54.198 52.037 -0.064 0.000 0.631 200 A CB -0.819 17.862 19.000 -0.533 0.000 0.814 200 A HN 0.810 nan 8.150 nan 0.000 0.446 201 H N -0.567 118.538 119.070 0.058 0.000 2.333 201 H HA -0.032 4.607 4.556 0.138 0.000 0.302 201 H C 1.984 177.319 175.328 0.011 0.000 1.075 201 H CA 1.601 57.701 56.048 0.088 0.000 1.348 201 H CB 0.089 29.893 29.762 0.070 0.000 1.393 201 H HN 0.348 nan 8.280 nan 0.000 0.509 202 E N 0.490 120.790 120.200 0.167 0.000 2.110 202 E HA -0.130 4.319 4.350 0.164 0.000 0.193 202 E C 2.261 178.861 176.600 0.001 0.000 0.988 202 E CA 0.573 57.017 56.400 0.072 0.000 0.804 202 E CB -0.092 29.617 29.700 0.016 0.000 0.745 202 E HN 0.535 nan 8.360 nan 0.000 0.458 203 I N 0.747 121.346 120.570 0.048 0.000 2.493 203 I HA -0.115 4.153 4.170 0.164 0.000 0.254 203 I C 2.299 178.287 176.117 -0.214 0.000 1.160 203 I CA 1.062 62.358 61.300 -0.007 0.000 1.445 203 I CB -1.592 36.452 38.000 0.073 0.000 1.086 203 I HN 0.049 nan 8.210 nan 0.000 0.433 204 G N -0.050 108.594 108.800 -0.260 0.000 2.422 204 G HA2 -0.246 3.813 3.960 0.164 0.000 0.218 204 G HA3 -0.246 3.813 3.960 0.164 0.000 0.218 204 G C 1.554 176.162 174.900 -0.487 0.000 1.146 204 G CA 0.520 45.231 45.100 -0.649 0.000 0.769 204 G HN 0.364 nan 8.290 nan 0.000 0.547 205 H N 0.717 119.598 119.070 -0.315 0.000 2.395 205 H HA 0.067 4.720 4.556 0.162 0.000 0.299 205 H C 2.930 178.124 175.328 -0.225 0.000 1.070 205 H CA 1.164 57.022 56.048 -0.317 0.000 1.356 205 H CB -0.292 29.300 29.762 -0.283 0.000 1.401 205 H HN 0.268 nan 8.280 nan 0.000 0.524 206 S N 0.421 116.123 115.700 0.004 0.000 2.442 206 S HA -0.037 4.531 4.470 0.164 0.000 0.236 206 S C 2.052 176.791 174.600 0.231 0.000 1.007 206 S CA 0.574 58.840 58.200 0.110 0.000 0.965 206 S CB -0.055 63.224 63.200 0.131 0.000 0.773 206 S HN 0.297 nan 8.310 nan 0.000 0.504 207 L N 0.106 121.370 121.223 0.069 0.000 2.592 207 L HA 0.295 4.733 4.340 0.164 0.000 0.227 207 L C 1.640 178.576 176.870 0.110 0.000 1.127 207 L CA 0.383 55.336 54.840 0.189 0.000 0.884 207 L CB -0.092 41.945 42.059 -0.037 0.000 1.065 207 L HN 0.475 nan 8.230 nan 0.000 0.457 208 G N -0.258 108.485 108.800 -0.094 0.000 2.184 208 G HA2 -0.201 3.857 3.960 0.164 0.000 0.206 208 G HA3 -0.201 3.857 3.960 0.164 0.000 0.206 208 G C -0.148 174.583 174.900 -0.281 0.000 0.995 208 G CA -0.629 44.349 45.100 -0.202 0.000 0.651 208 G HN 0.043 nan 8.290 nan 0.000 0.511 209 L N 1.073 122.142 121.223 -0.257 0.000 2.380 209 L HA 0.738 5.176 4.340 0.164 0.000 0.273 209 L C 0.695 177.423 176.870 -0.237 0.000 1.138 209 L CA -0.431 54.288 54.840 -0.201 0.000 0.832 209 L CB 0.192 42.116 42.059 -0.225 0.000 1.124 209 L HN 0.095 nan 8.230 nan 0.000 0.454 210 F N 1.176 121.104 119.950 -0.036 0.000 2.452 210 F HA 0.377 5.013 4.527 0.181 0.000 0.353 210 F C 0.844 176.631 175.800 -0.022 0.000 1.089 210 F CA -0.487 57.473 58.000 -0.067 0.000 1.080 210 F CB 0.395 39.355 39.000 -0.067 0.000 1.399 210 F HN 0.405 nan 8.300 nan 0.000 0.492 211 H N -0.955 118.320 119.070 0.341 0.000 2.629 211 H HA 0.312 4.962 4.556 0.157 0.000 0.357 211 H C -0.416 175.010 175.328 0.164 0.000 1.121 211 H CA -0.281 55.895 56.048 0.214 0.000 1.406 211 H CB 1.178 31.035 29.762 0.158 0.000 1.456 211 H HN 0.334 nan 8.280 nan 0.000 0.579 212 S N 0.801 116.694 115.700 0.322 0.000 2.549 212 S HA 0.489 5.057 4.470 0.164 0.000 0.297 212 S C 0.656 175.397 174.600 0.234 0.000 1.115 212 S CA -0.362 57.987 58.200 0.249 0.000 1.059 212 S CB 1.127 64.487 63.200 0.266 0.000 1.046 212 S HN 0.759 nan 8.310 nan 0.000 0.506 213 A N 3.380 126.324 122.820 0.206 0.000 2.275 213 A HA 0.260 4.678 4.320 0.164 0.000 0.212 213 A C 0.727 178.496 177.584 0.308 0.000 1.201 213 A CA -0.183 51.985 52.037 0.219 0.000 0.843 213 A CB -0.430 18.650 19.000 0.132 0.000 0.873 213 A HN 0.723 nan 8.150 nan 0.000 0.492 214 N N 1.138 120.009 118.700 0.286 0.000 2.408 214 N HA 0.042 4.880 4.740 0.164 0.000 0.257 214 N C 1.265 176.827 175.510 0.086 0.000 1.064 214 N CA 0.853 54.003 53.050 0.167 0.000 0.952 214 N CB 1.185 39.743 38.487 0.118 0.000 1.093 214 N HN 0.283 nan 8.380 nan 0.000 0.490 215 T N 0.883 115.312 114.554 -0.208 0.000 2.929 215 T HA -0.099 4.349 4.350 0.164 0.000 0.271 215 T C 0.947 175.366 174.700 -0.468 0.000 1.085 215 T CA 1.206 62.856 62.100 -0.749 0.000 1.125 215 T CB -0.049 68.507 68.868 -0.520 0.000 0.874 215 T HN 0.614 nan 8.240 nan 0.000 0.494 216 E N 1.094 121.183 120.200 -0.185 0.000 2.447 216 E HA 0.397 4.845 4.350 0.164 0.000 0.195 216 E C 1.000 177.611 176.600 0.019 0.000 1.028 216 E CA -0.056 56.292 56.400 -0.087 0.000 0.876 216 E CB 0.149 29.808 29.700 -0.067 0.000 0.885 216 E HN 0.674 nan 8.360 nan 0.000 0.500 217 A N 1.257 124.127 122.820 0.084 0.000 2.407 217 A HA 0.100 4.518 4.320 0.164 0.000 0.248 217 A C 1.027 178.761 177.584 0.249 0.000 1.082 217 A CA -0.254 51.879 52.037 0.161 0.000 0.785 217 A CB 0.469 19.591 19.000 0.205 0.000 1.020 217 A HN 0.289 nan 8.150 nan 0.000 0.489 218 L N 1.076 122.437 121.223 0.230 0.000 2.083 218 L HA -0.116 4.322 4.340 0.164 0.000 0.209 218 L C 1.265 178.410 176.870 0.459 0.000 1.083 218 L CA 1.221 56.249 54.840 0.313 0.000 0.752 218 L CB -0.094 42.133 42.059 0.280 0.000 0.899 218 L HN 0.685 nan 8.230 nan 0.000 0.433 219 M N -0.894 118.943 119.600 0.396 0.000 2.581 219 M HA 0.013 4.591 4.480 0.164 0.000 0.224 219 M C -0.085 176.530 176.300 0.525 0.000 1.171 219 M CA -0.110 55.429 55.300 0.399 0.000 0.993 219 M CB -1.507 31.227 32.600 0.223 0.000 1.685 219 M HN 0.061 nan 8.290 nan 0.000 0.479 220 Y N 3.823 124.314 120.300 0.318 0.000 2.425 220 Y HA 0.115 4.760 4.550 0.159 0.000 0.331 220 Y C -1.166 174.808 175.900 0.123 0.000 1.157 220 Y CA -1.255 56.962 58.100 0.195 0.000 1.372 220 Y CB 0.682 39.234 38.460 0.153 0.000 1.253 220 Y HN 0.086 nan 8.280 nan 0.000 0.536 221 P HA -0.146 nan 4.420 nan 0.000 0.218 221 P C -0.316 176.831 177.300 -0.255 0.000 1.149 221 P CA 1.300 64.049 63.100 -0.585 0.000 0.817 221 P CB 0.360 31.569 31.700 -0.818 0.000 0.785 222 L N -0.155 121.000 121.223 -0.113 0.000 2.276 222 L HA 0.262 4.701 4.340 0.164 0.000 0.286 222 L C 0.689 177.694 176.870 0.225 0.000 1.061 222 L CA -1.259 53.648 54.840 0.111 0.000 0.807 222 L CB 0.108 42.287 42.059 0.200 0.000 1.177 222 L HN -0.079 nan 8.230 nan 0.000 0.429 223 Y N 4.157 124.490 120.300 0.054 0.000 2.597 223 Y HA 0.189 4.829 4.550 0.151 0.000 0.336 223 Y C 0.183 176.167 175.900 0.141 0.000 1.216 223 Y CA 0.078 58.197 58.100 0.032 0.000 1.463 223 Y CB 0.235 38.690 38.460 -0.008 0.000 1.303 223 Y HN 0.681 nan 8.280 nan 0.000 0.576 224 H N 0.980 119.476 119.070 -0.957 0.000 2.950 224 H HA 0.597 5.258 4.556 0.174 0.000 0.307 224 H C -1.425 173.450 175.328 -0.755 0.000 1.403 224 H CA -0.648 54.960 56.048 -0.735 0.000 1.145 224 H CB 0.947 30.544 29.762 -0.275 0.000 1.844 224 H HN 0.590 nan 8.280 nan 0.000 0.515 225 S N -0.380 115.132 115.700 -0.314 0.000 2.894 225 S HA 0.789 5.357 4.470 0.164 0.000 0.298 225 S C -1.416 173.207 174.600 0.039 0.000 1.054 225 S CA -0.739 57.341 58.200 -0.200 0.000 0.903 225 S CB 0.746 63.891 63.200 -0.092 0.000 1.356 225 S HN 0.546 nan 8.310 nan 0.000 0.626 226 L N 0.818 122.069 121.223 0.046 0.000 2.393 226 L HA 0.395 4.834 4.340 0.164 0.000 0.260 226 L C 1.178 178.086 176.870 0.063 0.000 1.002 226 L CA -0.669 54.224 54.840 0.088 0.000 0.818 226 L CB 2.231 44.363 42.059 0.121 0.000 1.369 226 L HN 0.925 nan 8.230 nan 0.000 0.412 227 T N -3.424 111.163 114.554 0.055 0.000 2.812 227 T HA -0.060 4.389 4.350 0.164 0.000 0.264 227 T C 0.353 175.079 174.700 0.044 0.000 1.042 227 T CA 0.829 62.953 62.100 0.040 0.000 1.140 227 T CB 0.028 68.913 68.868 0.028 0.000 0.870 227 T HN 0.479 nan 8.240 nan 0.000 0.445 228 D N -0.061 120.372 120.400 0.055 0.000 2.549 228 D HA 0.384 5.123 4.640 0.164 0.000 0.251 228 D C 0.833 177.185 176.300 0.086 0.000 1.153 228 D CA -0.664 53.370 54.000 0.057 0.000 0.861 228 D CB 1.254 42.080 40.800 0.044 0.000 1.207 228 D HN 0.100 nan 8.370 nan 0.000 0.543 229 L N 2.187 123.460 121.223 0.085 0.000 2.141 229 L HA -0.099 4.339 4.340 0.164 0.000 0.209 229 L C 2.261 179.206 176.870 0.124 0.000 1.094 229 L CA 1.501 56.411 54.840 0.117 0.000 0.763 229 L CB -0.449 41.658 42.059 0.080 0.000 0.908 229 L HN 0.545 nan 8.230 nan 0.000 0.437 230 T N -3.018 111.580 114.554 0.074 0.000 3.098 230 T HA -0.104 4.344 4.350 0.164 0.000 0.266 230 T C 1.888 176.638 174.700 0.083 0.000 1.145 230 T CA 1.026 63.162 62.100 0.060 0.000 1.092 230 T CB -0.421 68.463 68.868 0.027 0.000 0.908 230 T HN 0.416 nan 8.240 nan 0.000 0.526 231 R N 0.065 120.628 120.500 0.105 0.000 2.359 231 R HA 0.481 4.919 4.340 0.164 0.000 0.231 231 R C 0.360 176.729 176.300 0.114 0.000 0.913 231 R CA -0.353 55.797 56.100 0.084 0.000 1.075 231 R CB -1.243 29.092 30.300 0.059 0.000 1.087 231 R HN 0.625 nan 8.270 nan 0.000 0.515 232 F N 1.554 121.531 119.950 0.045 0.000 2.563 232 F HA 0.445 5.077 4.527 0.174 0.000 0.363 232 F C 0.599 176.416 175.800 0.029 0.000 1.123 232 F CA 0.460 58.495 58.000 0.058 0.000 1.307 232 F CB 0.605 39.693 39.000 0.145 0.000 1.115 232 F HN 0.546 nan 8.300 nan 0.000 0.592 233 R N 5.454 125.348 120.500 -1.009 0.000 2.644 233 R HA 0.525 4.964 4.340 0.164 0.000 0.257 233 R C -1.952 173.835 176.300 -0.854 0.000 1.082 233 R CA -0.713 54.962 56.100 -0.708 0.000 0.927 233 R CB 0.024 30.145 30.300 -0.299 0.000 1.258 233 R HN 0.881 nan 8.270 nan 0.000 0.459 234 L N 2.307 123.186 121.223 -0.574 0.000 2.439 234 L HA 0.485 4.923 4.340 0.164 0.000 0.269 234 L C 1.326 178.070 176.870 -0.210 0.000 1.179 234 L CA -0.418 54.195 54.840 -0.379 0.000 0.828 234 L CB 1.591 43.488 42.059 -0.270 0.000 1.106 234 L HN 0.993 nan 8.230 nan 0.000 0.467 235 S N 1.041 116.672 115.700 -0.116 0.000 2.617 235 S HA 0.125 4.693 4.470 0.164 0.000 0.269 235 S C 0.658 175.255 174.600 -0.004 0.000 1.292 235 S CA -0.765 57.405 58.200 -0.051 0.000 1.010 235 S CB 1.584 64.778 63.200 -0.009 0.000 0.944 235 S HN 0.577 nan 8.310 nan 0.000 0.536 236 Q N 0.756 120.559 119.800 0.005 0.000 2.181 236 Q HA -0.163 4.275 4.340 0.164 0.000 0.205 236 Q C 1.529 177.563 176.000 0.056 0.000 0.980 236 Q CA 1.967 57.786 55.803 0.027 0.000 0.862 236 Q CB -0.734 28.017 28.738 0.021 0.000 0.905 236 Q HN 0.980 nan 8.270 nan 0.000 0.429 237 D N 0.431 120.868 120.400 0.062 0.000 2.104 237 D HA -0.159 4.579 4.640 0.164 0.000 0.194 237 D C 1.217 177.592 176.300 0.126 0.000 0.994 237 D CA 1.365 55.418 54.000 0.089 0.000 0.830 237 D CB 0.094 40.951 40.800 0.095 0.000 0.959 237 D HN 0.155 nan 8.370 nan 0.000 0.452 238 D N -0.223 120.264 120.400 0.144 0.000 2.144 238 D HA -0.128 4.610 4.640 0.164 0.000 0.199 238 D C 2.318 178.778 176.300 0.266 0.000 0.984 238 D CA 0.656 54.798 54.000 0.235 0.000 0.834 238 D CB -0.131 40.799 40.800 0.216 0.000 0.955 238 D HN 0.392 nan 8.370 nan 0.000 0.465 239 I N 1.411 122.085 120.570 0.174 0.000 2.142 239 I HA -0.262 4.007 4.170 0.164 0.000 0.240 239 I C 2.033 178.242 176.117 0.153 0.000 1.078 239 I CA 0.824 62.224 61.300 0.166 0.000 1.343 239 I CB -0.271 37.787 38.000 0.096 0.000 1.046 239 I HN -0.090 nan 8.210 nan 0.000 0.405 240 N N 1.251 120.021 118.700 0.115 0.000 2.149 240 N HA -0.140 4.698 4.740 0.164 0.000 0.188 240 N C 1.864 177.432 175.510 0.098 0.000 1.019 240 N CA 1.635 54.740 53.050 0.093 0.000 0.857 240 N CB -0.856 37.674 38.487 0.073 0.000 0.997 240 N HN 0.452 nan 8.380 nan 0.000 0.426 241 G N 0.883 109.755 108.800 0.119 0.000 2.421 241 G HA2 -0.190 3.869 3.960 0.164 0.000 0.216 241 G HA3 -0.190 3.869 3.960 0.164 0.000 0.216 241 G C 1.592 176.548 174.900 0.093 0.000 1.171 241 G CA 0.390 45.553 45.100 0.104 0.000 0.775 241 G HN 0.258 nan 8.290 nan 0.000 0.543 242 I N 0.466 121.128 120.570 0.154 0.000 2.353 242 I HA -0.051 4.217 4.170 0.164 0.000 0.248 242 I C 2.789 179.021 176.117 0.193 0.000 1.119 242 I CA 1.170 62.579 61.300 0.181 0.000 1.417 242 I CB -0.159 38.014 38.000 0.290 0.000 1.078 242 I HN 0.217 nan 8.210 nan 0.000 0.421 243 Q N -0.500 119.399 119.800 0.164 0.000 2.230 243 Q HA -0.127 4.311 4.340 0.164 0.000 0.202 243 Q C 2.268 178.309 176.000 0.068 0.000 0.963 243 Q CA 1.536 57.419 55.803 0.133 0.000 0.866 243 Q CB -0.184 28.624 28.738 0.117 0.000 0.931 243 Q HN 0.663 nan 8.270 nan 0.000 0.452 244 S N 0.193 115.916 115.700 0.038 0.000 2.423 244 S HA -0.055 4.513 4.470 0.164 0.000 0.231 244 S C 1.834 176.397 174.600 -0.062 0.000 1.014 244 S CA 0.634 58.835 58.200 0.001 0.000 0.965 244 S CB -0.178 63.025 63.200 0.006 0.000 0.785 244 S HN 0.270 nan 8.310 nan 0.000 0.495 245 L N -1.529 119.615 121.223 -0.132 0.000 2.202 245 L HA 0.210 4.648 4.340 0.164 0.000 0.205 245 L C 1.593 178.152 176.870 -0.519 0.000 1.083 245 L CA 0.932 55.542 54.840 -0.384 0.000 0.790 245 L CB -0.188 41.512 42.059 -0.597 0.000 0.942 245 L HN 0.308 nan 8.230 nan 0.000 0.452 246 Y N -0.548 119.777 120.300 0.043 0.000 2.527 246 Y HA 0.461 5.108 4.550 0.161 0.000 0.247 246 Y C 1.179 177.105 175.900 0.042 0.000 1.138 246 Y CA -0.036 58.090 58.100 0.043 0.000 1.228 246 Y CB 0.348 38.836 38.460 0.046 0.000 1.252 246 Y HN 0.123 nan 8.280 nan 0.000 0.531 247 G N 1.680 110.568 108.800 0.147 0.000 2.814 247 G HA2 -0.170 3.888 3.960 0.164 0.000 0.677 247 G HA3 -0.170 3.888 3.960 0.164 0.000 0.677 247 G C -2.913 172.059 174.900 0.121 0.000 1.429 247 G CA -0.945 44.221 45.100 0.110 0.000 0.868 247 G HN 0.006 nan 8.290 nan 0.000 0.553 248 P HA 0.398 nan 4.420 nan 0.000 0.278 248 P C -2.424 174.921 177.300 0.075 0.000 1.258 248 P CA -1.301 61.850 63.100 0.085 0.000 0.811 248 P CB 0.803 32.543 31.700 0.066 0.000 1.063 249 P HA 0.266 nan 4.420 nan 0.000 0.272 249 P C -2.402 174.925 177.300 0.045 0.000 1.223 249 P CA -1.171 61.963 63.100 0.056 0.000 0.784 249 P CB -1.037 30.697 31.700 0.056 0.000 0.923 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.119 63.100 0.032 0.000 0.800 250 P CB 0.000 31.716 31.700 0.027 0.000 0.726